(2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride

C9H16ClN3O2 — CID 12684329

IUPAC(2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride
SMILESCOc1cc([N+](C)(C)C)nc(OC)n1.[Cl-]
InChIInChI=1S/C9H16N3O2.ClH/c1-12(2,3)7-6-8(13-4)11-9(10-7)14-5;/h6H,1-5H3;1H/q+1;/p-1
InChIKeyIUTWKDAHLZOHLU-UHFFFAOYSA-M
MW233.70 g/mol
LogP-2.31
Rot. Bonds3

About (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride

(2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride (PubChem CID 12684329) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride
PubChem CID12684329
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name(2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride
SMILESCOc1cc([N+](C)(C)C)nc(OC)n1.[Cl-]
InChIInChI=1S/C9H16N3O2.ClH/c1-12(2,3)7-6-8(13-4)11-9(10-7)14-5;/h6H,1-5H3;1H/q+1;/p-1
InChIKeyIUTWKDAHLZOHLU-UHFFFAOYSA-M
XLogP-2.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 5-2.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride?
The IUPAC name of (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride (CID 12684329) is (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride.
What is the SMILES notation for (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride?
The canonical SMILES for (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride is COc1cc([N+](C)(C)C)nc(OC)n1.[Cl-].
What is the InChIKey of (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride?
The InChIKey is IUTWKDAHLZOHLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N3O2.ClH/c1-12(2,3)7-6-8(13-4)11-9(10-7)14-5;/h6H,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride?
(2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride has a molecular weight of 233.70 g/mol, XLogP of -2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxypyrimidin-4-yl)-trimethylazanium chloride is sourced from PubChem (CID 12684329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).